tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C42H62N6O5SSi2 — CID 67297247

IUPACtert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCSc1c(C2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C42H62N6O5SSi2/c1-42(2,3)53-41(49)47-33-22-32(23-34(47)27-52-26-33)37-38(54-4)40(46(28-50-18-20-55(5,6)7)29-51-19-21-56(8,9)10)48-39(45-37)35(25-44-48)31-16-17-36(43-24-31)30-14-12-11-13-15-30/h11-17,24-25,32-34H,18-23,26-29H2,1-10H3
InChIKeyINPMFRHXLYUSLY-UHFFFAOYSA-N
MW819.23 g/mol
LogP9.49
Rot. Bonds15

About tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 67297247) has the molecular formula C42H62N6O5SSi2 and a molecular weight of 819.23 g/mol. Its IUPAC name is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID67297247
Molecular FormulaC42H62N6O5SSi2
Molecular Weight819.23 g/mol
Exact Mass818.40
IUPAC Nametert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCSc1c(C2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C42H62N6O5SSi2/c1-42(2,3)53-41(49)47-33-22-32(23-34(47)27-52-26-33)37-38(54-4)40(46(28-50-18-20-55(5,6)7)29-51-19-21-56(8,9)10)48-39(45-37)35(25-44-48)31-16-17-36(43-24-31)30-14-12-11-13-15-30/h11-17,24-25,32-34H,18-23,26-29H2,1-10H3
InChIKeyINPMFRHXLYUSLY-UHFFFAOYSA-N
XLogP9.49
TPSA103.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.23
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 67297247) is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CSc1c(C2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is INPMFRHXLYUSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N6O5SSi2/c1-42(2,3)53-41(49)47-33-22-32(23-34(47)27-52-26-33)37-38(54-4)40(46(28-50-18-20-55(5,6)7)29-51-19-21-56(8,9)10)48-39(45-37)35(25-44-48)31-16-17-36(43-24-31)30-14-12-11-13-15-30/h11-17,24-25,32-34H,18-23,26-29H2,1-10H3.
What are the key properties of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 819.23 g/mol, XLogP of 9.49, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 67297247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).